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How to represent crystal structures for machine learning: Towards fast prediction of electronic properties
- K. T. Schutt, H. Glawe, F. Brockherde, A. Sanna, K. Muller, E. Gross
- Computer Science, Materials Science
- 4 July 2013
It is found that conventional representations of the input data, such as the Coulomb matrix, are not suitable for the training of learning machines in the case of periodic solids and proposes a novel crystal structure representation for which learning and competitive prediction accuracies become possible within an unrestricted class of spd systems of arbitrary unit-cell size.
A perspective on conventional high-temperature superconductors at high pressure: Methods and materials
Ab initio description of high-temperature superconductivity in dense molecular hydrogen.
It is demonstrated that in this simple system, a very high superconducting critical temperature can be reached via electron-phonon and Coulomb electron-electron interactions.
Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride
Quantum atomic fluctuations have a crucial role in stabilizing the crystal structure of the high-pressure superconducting phase of lanthanum hydride and are crucial for the stabilization of solids with high electron–phonon coupling constants that could otherwise be destabilized by the large electron– phonon interaction, thus reducing the pressures required for their synthesis.
Superconductivity in lithium, potassium, and aluminum under extreme pressure: a first-principles study.
The results show an unprecedented agreement with experiments, assess the predictive power of the method over a wide range of densities and electron-phonon couplings, and provide predictions for K, where no experiments exist so far.
Structural, vibrational and quasiparticle properties of the Peierls semiconductor $\rm BaBiO_3$: a hybrid functional and self-consistent GW+vertex-corrections study
$\rm BaBiO_3$ is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+. Because of selfinteraction errors, local and semi-local density…
The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining
Starting from the experimental data contained in the inorganic crystal structure database, we use a statistical analysis to determine the likelihood that a chemical element A can be replaced by…
Evidence for gap anisotropy in CaC6 from directional point-contact spectroscopy.
The first results of directional point-contact spectroscopy in high-quality CaC6 samples both along the ab plane and in the c-axis direction are presented, in good agreement with the recent predictions of gap anisotropy in CaC 6.
Bootstrap approximation for the exchange-correlation kernel of time-dependent density-functional theory.
A new parameter-free approximation for the exchange-correlation kernel f(xc) of time-dependent density-functional theory is proposed. This kernel is expressed as an algorithm in which the exact Dyson…
Ab initio Eliashberg Theory: Making Genuine Predictions of Superconducting Features
We present an application of Eliashberg theory of superconductivity to study a set of novel superconducting systems with a wide range of structural and chemical properties. The set includes three…